(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate

C8H9N3O3S — CID 3523091

IUPAC(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O3S/c9-8(10)15-4-5-1-2-7(12)6(3-5)11(13)14/h1-3,12H,4H2,(H3,9,10)
InChIKeyXXWBWVYAPSRHPQ-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.43
Rot. Bonds3

About (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate

(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate (PubChem CID 3523091) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate.

Molecular Properties

Compound Name(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
PubChem CID3523091
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Name(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H9N3O3S/c9-8(10)15-4-5-1-2-7(12)6(3-5)11(13)14/h1-3,12H,4H2,(H3,9,10)
InChIKeyXXWBWVYAPSRHPQ-UHFFFAOYSA-N
XLogP1.43
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-amino-3-nitrophenyl)methyl carbamimidothioate;hydrochloride
CID 134117528
2-(4-hydroxy-3-nitrophenyl)ethanimidamide
CID 151168662
(4-butoxy-3-nitrophenyl)methyl carbamimidothioate chloride
CID 53313725
4-(2-iminoethyl)-2-nitrophenol
CID 59095525
methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
CID 7303583
4-(2-methyliminoethyl)-2-nitrophenol
CID 142095401
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
(5-nitrothiophen-2-yl)methyl carbamimidothioate
CID 97355945
(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
CID 118705720
(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate?
The IUPAC name of (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate (CID 3523091) is (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate.
What is the SMILES notation for (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate?
The canonical SMILES for (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate is [H]/N=C(\N)SCc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate?
The InChIKey is XXWBWVYAPSRHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c9-8(10)15-4-5-1-2-7(12)6(3-5)11(13)14/h1-3,12H,4H2,(H3,9,10).
What are the key properties of (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate?
(4-hydroxy-3-nitrophenyl)methyl carbamimidothioate has a molecular weight of 227.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3-nitrophenyl)methyl carbamimidothioate is sourced from PubChem (CID 3523091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).